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

• ChemBase编号: 668830
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H28N2O3/c23-14-19-13-22(12-18(19)11-21-6-8-25-9-7-21)20(24)17-5-4-15-2-1-3-16(15)10-17/h4-5,10,18-19,23H,1-3,6-9,11-14H2/t18-,19-/m1/s1
• InChIKey: KDQWBZQLIGGMLZ-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5296284
• LogD (pH = 7.4): 0.9243959
• Log P: 1.1146692
• 摩尔折射率: 98.7563 cm^3
• 极化性: 37.59924 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.12
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4