(3S,4S)-4-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-(pyridin-2-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 762532
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1c(sc2c1CCCC2)CN([C@@H]1[C@H](CN(C1)Cc1ncccc1)O)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N(Cc1nc2c(s1)CCCC2)C)Cc1ccccn1
• InChI: InChI=1S/C19H26N4OS/c1-22(13-19-21-15-7-2-3-8-18(15)25-19)16-11-23(12-17(16)24)10-14-6-4-5-9-20-14/h4-6,9,16-17,24H,2-3,7-8,10-13H2,1H3/t16-,17-/m0/s1
• InChIKey: FHVLREYSGJQVOS-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-(pyridin-2-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-(pyridin-2-ylmethyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-(2-pyridinylmethyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06054212
• LogD (pH = 7.4): 1.6691523
• Log P: 1.9700357
• 摩尔折射率: 99.7489 cm^3
• 极化性: 39.103546 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -1.29
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5