[(3S,5R)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 597032
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)c2n(C3CC3)ccc2)C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cccn1C1CC1
• InChI: InChI=1S/C19H29N3O2/c23-14-16-10-15(11-20-7-1-2-8-20)12-21(13-16)19(24)18-4-3-9-22(18)17-5-6-17/h3-4,9,15-17,23H,1-2,5-8,10-14H2/t15-,16+/m1/s1
• InChIKey: QJZOGRIJQZQWLF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(1-cyclopropylpyrrole-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5369987
• LogD (pH = 7.4): -1.307951
• Log P: 0.8649761
• 摩尔折射率: 95.6868 cm^3
• 极化性: 36.53493 Å^3
• 极化表面积: 48.71 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: 3
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.39
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 5