N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 545044
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: [C@H]1(NC(=O)c2n(ccc2)C)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccn2C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H25N3O2/c1-23-13-5-8-16(23)19(24)22-17-14-6-3-4-7-15(14)20(18(17)25-2)9-11-21-12-10-20/h3-8,13,17-18,21H,9-12H2,1-2H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: LECIPSPFLOJZGZ-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]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-methylpyrrole-2-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.779239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.508085
• LogD (pH = 7.4): -0.80803835
• Log P: 1.7110732
• 摩尔折射率: 97.9721 cm^3
• 极化性: 37.71324 Å^3
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.62
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 3