4-(pyrrolidin-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]butanamide

• ChemBase编号: 746773
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CCCN1CCCC1)C
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)C)CCCN1CCCC1
• InChI: InChI=1S/C20H29N3O/c1-14-11-17(20-18(12-14)15(2)16(3)22-20)13-21-19(24)7-6-10-23-8-4-5-9-23/h11-12,22H,4-10,13H2,1-3H3,(H,21,24)
• InChIKey: URLINHJYESYPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidin-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]butanamide
• IUPAC传统名: 4-(pyrrolidin-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]butanamide
• 别名: 4-pyrrolidin-1-yl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 16.12959
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.3474372
• LogD (pH = 7.4): 0.83724165
• Log P: 3.065997
• 摩尔折射率: 100.7182 cm^3
• 极化性: 39.43905 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.24
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6