(1S,3R)-3-amino-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 863525
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H23N3OS/c16-11-6-5-10(9-11)15(19)17-8-7-14-18-12-3-1-2-4-13(12)20-14/h10-11H,1-9,16H2,(H,17,19)/t10-,11+/m0/s1
• InChIKey: CLIZVMYNGIQUHE-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.586235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5045359
• LogD (pH = 7.4): -1.0994703
• Log P: 1.5207757
• 摩尔折射率: 80.1347 cm^3
• 极化性: 31.325031 Å^3
• 极化表面积: 68.01 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: 1.63
• LOG S: -2.73
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4