N-[(2R,3R)-2-(2-methoxyethoxy)-1'-(3-methylbutyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 413807
• 分子式: C24H38N2O3
• 平均质量: 402.57012
• 单一同位素质量: 402.28824309
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(CC2)CCC(C)C
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)CCC(C)C)cccc2
• InChI: InChI=1S/C24H38N2O3/c1-5-21(27)25-22-19-8-6-7-9-20(19)24(23(22)29-17-16-28-4)11-14-26(15-12-24)13-10-18(2)3/h6-9,18,22-23H,5,10-17H2,1-4H3,(H,25,27)/t22-,23+/m1/s1
• InChIKey: ASPYLYUKRPOOTM-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-(3-methylbutyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-(3-methylbutyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-2-(2-methoxyethoxy)-1'-(3-methylbutyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.4603615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16416177
• LogD (pH = 7.4): 0.85760367
• Log P: 3.2808638
• 摩尔折射率: 117.1559 cm^3
• 极化性: 46.132607 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.1
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6