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

• ChemBase编号: 505002
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)c2cc3c(cc2OC)CCC3)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cc2CCCc2cc1OC
• InChI: InChI=1S/C22H33N3O3/c1-23-6-8-24(9-7-23)12-18-13-25(14-19(18)15-26)22(27)20-10-16-4-3-5-17(16)11-21(20)28-2/h10-11,18-19,26H,3-9,12-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: HERVMKOELDDRGJ-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-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8542444
• LogD (pH = 7.4): -0.101888075
• Log P: 1.0226179
• 摩尔折射率: 112.1951 cm^3
• 极化性: 42.792534 Å^3
• 极化表面积: 56.25 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: 0.12
• LOG S: -3.44
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5