1-amino-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclopentane-1-carboxamide

• ChemBase编号: 746340
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)C2(N)CCCC2)CC1
• Canonical SMILES: O=C(C1(N)CCCC1)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C16H27N5O/c1-12-18-9-14(20-12)11-21-7-4-13(10-21)8-19-15(22)16(17)5-2-3-6-16/h9,13H,2-8,10-11,17H2,1H3,(H,18,20)(H,19,22)
• InChIKey: SLGIIUVRTDVYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclopentane-1-carboxamide
• IUPAC传统名: 1-amino-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclopentane-1-carboxamide
• 别名: 1-amino-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.439194
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.1917105
• LogD (pH = 7.4): -2.14054
• Log P: -0.25295845
• 摩尔折射率: 86.2305 cm^3
• 极化性: 33.807735 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.54
• LOG S: -1.42
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5