N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 418965
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N[C@@H]1[C@H](CN(C1)CCOC)CCC
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)CCC)NC(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C18H31N5O2/c1-3-7-14-12-22(10-11-25-2)13-15(14)19-18(24)17-21-20-16-8-5-4-6-9-23(16)17/h14-15H,3-13H2,1-2H3,(H,19,24)/t14-,15-/m0/s1
• InChIKey: IUQKRICCAPKWBF-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-methoxyethyl)-4-propyl-3-pyrrolidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.900223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6202103
• LogD (pH = 7.4): 0.15161794
• Log P: 1.0973983
• 摩尔折射率: 99.3636 cm^3
• 极化性: 37.357346 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.11
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7