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

• ChemBase编号: 384918
• 分子式: C29H42N4O3
• 平均质量: 494.66878
• 单一同位素质量: 494.32569122
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc(Oc2ccccc2)ccc1)C1CCN(CC1)CCC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)CCC)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C29H42N4O3/c1-3-15-32-16-12-25(13-17-32)33-22-24(20-28(33)29(34)30-14-18-35-2)31-21-23-8-7-11-27(19-23)36-26-9-5-4-6-10-26/h4-11,19,24-25,28,31H,3,12-18,20-22H2,1-2H3,(H,30,34)/t24-,28+/m1/s1
• InChIKey: DMRDZSFTACHAQU-YWEHKCAJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.333116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5131137
• LogD (pH = 7.4): -0.86462975
• Log P: 2.9645622
• 摩尔折射率: 144.4485 cm^3
• 极化性: 56.99371 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.52
• LOG S: -3.01
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 9