methyl (2S)-1-{2-[4-(4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 824349
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: N1(C(=O)Cc2ccc(N3CCC(NC[C@@H]4Oc5c(CC4)cccc5)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C29H37N3O4/c1-35-29(34)26-6-4-16-32(26)28(33)19-21-8-11-24(12-9-21)31-17-14-23(15-18-31)30-20-25-13-10-22-5-2-3-7-27(22)36-25/h2-3,5,7-9,11-12,23,25-26,30H,4,6,10,13-20H2,1H3/t25-,26+/m1/s1
• InChIKey: DFSDLYLNCPGCKQ-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[4-(4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[4-(4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(4-{[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}-1-piperidinyl)phenyl]acetyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22014137
• LogD (pH = 7.4): 1.1222531
• Log P: 3.4331107
• 摩尔折射率: 139.8392 cm^3
• 极化性: 54.280357 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.99
• LOG S: -6.42
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7