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

• ChemBase编号: 692952
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: [C@H]1(NC(=O)C2CCN(C(=O)C)CC2)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C2CCN(CC2)C(=O)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H31N3O3/c1-15(26)25-13-7-16(8-14-25)21(27)24-19-17-5-3-4-6-18(17)22(20(19)28-2)9-11-23-12-10-22/h3-6,16,19-20,23H,7-14H2,1-2H3,(H,24,27)/t19-,20+/m1/s1
• InChIKey: AETADCFLKWLLIQ-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.392031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8723
• LogD (pH = 7.4): -2.172239
• Log P: 0.3468576
• 摩尔折射率: 107.7661 cm^3
• 极化性: 42.23808 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.24
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3