2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-1-methyl-1H-indole

• ChemBase编号: 485730
• 分子式: C20H29N3
• 平均质量: 311.46436
• 单一同位素质量: 311.23614794
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CCN(C2CCCC2)CCC1
• Canonical SMILES: Cn1c(CN2CCCN(CC2)C2CCCC2)cc2c1cccc2
• InChI: InChI=1S/C20H29N3/c1-21-19(15-17-7-2-5-10-20(17)21)16-22-11-6-12-23(14-13-22)18-8-3-4-9-18/h2,5,7,10,15,18H,3-4,6,8-9,11-14,16H2,1H3
• InChIKey: GKTWOUUDFZPGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-1-methyl-1H-indole
• IUPAC传统名: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-1-methylindole
• 别名: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.23015797
• LogD (pH = 7.4): 0.8121013
• Log P: 3.418863
• 摩尔折射率: 97.7901 cm^3
• 极化性: 39.25172 Å^3
• 极化表面积: 11.41 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: 0
• Log P: 3.49
• LOG S: -3.44
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 3