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

• ChemBase编号: 426285
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCNCC2
• InChI: InChI=1S/C19H28N2O3/c1-3-24-13-8-16(22)21-17-14-6-4-5-7-15(14)19(18(17)23-2)9-11-20-12-10-19/h4-7,17-18,20H,3,8-13H2,1-2H3,(H,21,22)/t17-,18+/m1/s1
• InChIKey: PNACTPVAPYRXPF-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.47462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1661208
• LogD (pH = 7.4): -1.4660621
• Log P: 1.0530366
• 摩尔折射率: 93.67 cm^3
• 极化性: 36.922314 Å^3
• 极化表面积: 59.59 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: 2
• Log P: 1.98
• LOG S: -3.31
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6