[(3R,4R)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 470002
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)c2cc3c(cc2OC)CCC3)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cc2CCCc2cc1OC
• InChI: InChI=1S/C22H32N2O3/c1-27-21-11-17-7-5-6-16(17)10-20(21)22(26)24-13-18(19(14-24)15-25)12-23-8-3-2-4-9-23/h10-11,18-19,25H,2-9,12-15H2,1H3/t18-,19-/m1/s1
• InChIKey: GDXKJFNESNCOBD-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2954555
• LogD (pH = 7.4): 0.14044069
• 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: 2.05
• LOG S: -3.67
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5