3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-{spiro[indene-1,4'-piperidine]-1'-yl}propan-1-one

• ChemBase编号: 320570
• 分子式: C32H40ClN3O2
• 平均质量: 534.1319
• 单一同位素质量: 533.28090522
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2c(Cl)cccc2)CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C32H40ClN3O2/c33-29-8-4-2-6-26(29)23-34-16-12-30(35-19-21-38-22-20-35)27(24-34)9-10-31(37)36-17-14-32(15-18-36)13-11-25-5-1-3-7-28(25)32/h1-8,11,13,27,30H,9-10,12,14-24H2/t27-,30+/m0/s1
• InChIKey: ZWJYVWCSDUACGV-BHBYDHKZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-{spiro[indene-1,4'-piperidine]-1'-yl}propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-{spiro[indene-1,4'-piperidine]-1'-yl}propan-1-one
• 别名: 1'-{3-[(3S*,4R*)-1-(2-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]propanoyl}spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9209466
• LogD (pH = 7.4): 3.2367103
• Log P: 4.3573318
• 摩尔折射率: 156.4468 cm^3
• 极化性: 60.49229 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.09
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6