[(3R,5R)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 700220
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](C2)CO)cc2c(cc1OC)CCC2
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cc2CCCc2cc1OC
• InChI: InChI=1S/C22H32N2O3/c1-27-21-11-19-6-4-5-18(19)10-20(21)22(26)24-13-16(9-17(14-24)15-25)12-23-7-2-3-8-23/h10-11,16-17,25H,2-9,12-15H2,1H3/t16-,17-/m1/s1
• InChIKey: VXXAKTWRODRGJC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3632127
• LogD (pH = 7.4): -0.09039067
• Log P: 2.0258646
• 摩尔折射率: 108.287 cm^3
• 极化性: 41.2647 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.88
• LOG S: -4.55
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5