N-[(2R,3R)-1'-[2-(cyclohex-1-en-1-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide

• ChemBase编号: 840507
• 分子式: C30H36N2O4
• 平均质量: 488.61784
• 单一同位素质量: 488.26750764
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(C(=O)CC1=CCCCC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)C(=O)CC1=CCCCC1)cccc2
• InChI: InChI=1S/C30H36N2O4/c1-35-25-15-9-7-13-23(25)29(34)31-27-22-12-6-8-14-24(22)30(28(27)36-2)16-18-32(19-17-30)26(33)20-21-10-4-3-5-11-21/h6-10,12-15,27-28H,3-5,11,16-20H2,1-2H3,(H,31,34)/t27-,28+/m1/s1
• InChIKey: DTWRVZDUVRJHAA-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[2-(cyclohex-1-en-1-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• IUPAC传统名: N-[(2R,3R)-1'-[2-(cyclohex-1-en-1-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• 别名: N-[(2R*,3R*)-1'-(1-cyclohexen-1-ylacetyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.1784315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8363066
• LogD (pH = 7.4): 3.836307
• Log P: 3.836307
• 摩尔折射率: 141.0955 cm^3
• 极化性: 54.20464 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -6.38
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4