[(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 513208
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C18H29N3O2/c1-13-8-17(14(2)19(13)3)18(23)21-10-15(16(11-21)12-22)9-20-6-4-5-7-20/h8,15-16,22H,4-7,9-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: YVDCQEHTYNNJDK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-(1,2,5-trimethylpyrrole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(pyrrolidin-1-ylmethyl)-1-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9311147
• LogD (pH = 7.4): -1.5899634
• Log P: 0.4339644
• 摩尔折射率: 94.2965 cm^3
• 极化性: 35.266453 Å^3
• 极化表面积: 48.71 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: 3
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.84
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4