N-{7-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1-ethyl-2-(pyridin-3-yl)-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase编号: 336204
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c1(n(c2c(C(=O)N3C[C@H]4[C@H](CC3)CCCC4)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CC[C@H]2[C@H](C1)CCCC2)CC)c1cccnc1
• InChI: InChI=1S/C27H33N5O3/c1-3-32-25-22(27(34)31-12-10-18-7-4-5-8-20(18)16-31)13-21(29-24(33)17-35-2)14-23(25)30-26(32)19-9-6-11-28-15-19/h6,9,11,13-15,18,20H,3-5,7-8,10,12,16-17H2,1-2H3,(H,29,33)/t18-,20-/m0/s1
• InChIKey: SEAJEWFVSAVTGM-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: N-{7-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1-ethyl-2-(pyridin-3-yl)-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC传统名: N-{7-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-1-ethyl-2-(pyridin-3-yl)-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• 别名: N-[1-ethyl-7-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylcarbonyl]-2-(3-pyridinyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.373049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9105785
• LogD (pH = 7.4): 2.9360974
• Log P: 2.9364367
• 摩尔折射率: 146.3087 cm^3
• 极化性: 52.986465 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.49
• LOG S: -6.11
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4