N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-methylbutanamide

• ChemBase编号: 856012
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)CC(C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC(C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H28N2O2/c1-13(2)12-16(22)21-17-14-6-4-5-7-15(14)19(18(17)23-3)8-10-20-11-9-19/h4-7,13,17-18,20H,8-12H2,1-3H3,(H,21,22)/t17-,18+/m1/s1
• InChIKey: DEJOTFGICPDTAP-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.644316
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1536967
• LogD (pH = 7.4): -0.45364267
• Log P: 2.0654612
• 摩尔折射率: 91.5451 cm^3
• 极化性: 36.23264 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.94
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4