3-cyclopentyl-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 620816
• 分子式: C20H37N3O2
• 平均质量: 351.52668
• 单一同位素质量: 351.28857744
• SMILES: N1(C(=O)CCC2CCCC2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CCC1CCCC1
• InChI: InChI=1S/C20H37N3O2/c1-21-9-4-10-22(12-11-21)13-18-14-23(15-19(18)16-24)20(25)8-7-17-5-2-3-6-17/h17-19,24H,2-16H2,1H3/t18-,19-/m1/s1
• InChIKey: DOLXROMWMMHNGJ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• 别名: {(3R*,4R*)-1-(3-cyclopentylpropanoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9583275
• LogD (pH = 7.4): -1.4180397
• Log P: 0.6804927
• 摩尔折射率: 102.8229 cm^3
• 极化性: 40.25937 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.93
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6