(1R,7S)-N-methyl-4-oxo-3-[2-(piperidin-1-yl)ethyl]-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 416808
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)CCN1CCCCC1)C=C3)C(=O)N(CCC)C
• Canonical SMILES: CCCN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCN1CCCCC1)O2)C
• InChI: InChI=1S/C20H31N3O3/c1-3-9-21(2)18(24)16-15-7-8-20(26-15)14-23(19(25)17(16)20)13-12-22-10-5-4-6-11-22/h7-8,15-17H,3-6,9-14H2,1-2H3/t15-,16?,17?,20-/m0/s1
• InChIKey: WKHXGNFZXBPMDF-QVUWHDNHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-4-oxo-3-[2-(piperidin-1-yl)ethyl]-N-propyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-N-methyl-4-oxo-3-[2-(piperidin-1-yl)ethyl]-N-propyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-methyl-1-oxo-2-(2-piperidin-1-ylethyl)-N-propyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.378393
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.162165
• LogD (pH = 7.4): -0.38977414
• Log P: 0.5442795
• 摩尔折射率: 101.0008 cm^3
• 极化性: 39.057144 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.03
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6