N-[(1-methylpyrrolidin-3-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

• ChemBase编号: 402089
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: [nH]1c2c(c3c1cc(C(=O)NCC1CN(CC1)C)cc3)CCCC2
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1ccc2c(c1)[nH]c1c2CCCC1
• InChI: InChI=1S/C19H25N3O/c1-22-9-8-13(12-22)11-20-19(23)14-6-7-16-15-4-2-3-5-17(15)21-18(16)10-14/h6-7,10,13,21H,2-5,8-9,11-12H2,1H3,(H,20,23)
• InChIKey: VMHMIXGHUPPOHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide
• IUPAC传统名: N-[(1-methylpyrrolidin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.949579
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.7660678
• LogD (pH = 7.4): 0.8156411
• Log P: 2.447067
• 摩尔折射率: 94.2026 cm^3
• 极化性: 36.71695 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.95
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3