1-amino-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropane-1-carboxamide

• ChemBase编号: 463014
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)C1(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C23H28N4O2/c24-23(7-8-23)21(28)27-19-17-5-1-2-6-18(17)22(9-12-25-13-10-22)20(19)29-15-16-4-3-11-26-14-16/h1-6,11,14,19-20,25H,7-10,12-13,15,24H2,(H,27,28)/t19-,20+/m1/s1
• InChIKey: FRYGMIVKZVOCNV-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropane-1-carboxamide
• 别名: 1-amino-N-[(2R*,3R*)-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.778942
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.954228
• LogD (pH = 7.4): -2.53623
• Log P: 0.90971994
• 摩尔折射率: 110.835 cm^3
• 极化性: 43.878906 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.23
• LOG S: -1.81
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5