(2S,4R)-N-methyl-4-{[(3-phenoxyphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 411462
• 分子式: C27H38N4O2
• 平均质量: 450.61622
• 单一同位素质量: 450.29947648
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(Oc2ccccc2)ccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C27H38N4O2/c1-3-14-30-15-12-23(13-16-30)31-20-22(18-26(31)27(32)28-2)29-19-21-8-7-11-25(17-21)33-24-9-5-4-6-10-24/h4-11,17,22-23,26,29H,3,12-16,18-20H2,1-2H3,(H,28,32)/t22-,26+/m1/s1
• InChIKey: MAAATPAVAOGZCN-GJZUVCINSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-4-{[(3-phenoxyphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-4-{[(3-phenoxyphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-4-[(3-phenoxybenzyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.553761
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4672337
• LogD (pH = 7.4): -0.81770957
• Log P: 3.0115378
• 摩尔折射率: 133.405 cm^3
• 极化性: 52.629986 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.22
• LOG S: -2.66
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7