1-amino-N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 565318
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CNC(=O)C2(N)CCCC2)CC1
• Canonical SMILES: O=C(C1(N)CCCC1)NCC1CCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H29N3O/c21-20(8-3-4-9-20)19(24)22-13-15-7-10-23(14-15)18-11-16-5-1-2-6-17(16)12-18/h1-2,5-6,15,18H,3-4,7-14,21H2,(H,22,24)
• InChIKey: KCDZMOCAQMOMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: 1-amino-N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}cyclopentane-1-carboxamide
• 别名: 1-amino-N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.788535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.1948247
• LogD (pH = 7.4): -1.5554682
• Log P: 2.0492918
• 摩尔折射率: 97.092 cm^3
• 极化性: 38.03851 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.19
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4