1-amino-N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 594298
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c12c(non1)ccc(c2)CN1CC(CNC(=O)C2(N)CCCC2)CC1
• Canonical SMILES: O=C(C1(N)CCCC1)NCC1CCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H25N5O2/c19-18(6-1-2-7-18)17(24)20-10-14-5-8-23(12-14)11-13-3-4-15-16(9-13)22-25-21-15/h3-4,9,14H,1-2,5-8,10-12,19H2,(H,20,24)
• InChIKey: XTMWXKGJIGBWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: 1-amino-N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}cyclopentane-1-carboxamide
• 别名: 1-amino-N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.720571
• LogD (pH = 7.4): -1.5090805
• Log P: 1.0109977
• 摩尔折射率: 95.434 cm^3
• 极化性: 37.86896 Å^3
• 极化表面积: 97.28 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: 6
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.15
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5