2-cyclopropyl-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 670772
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)CC1CC1
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2)CC1CC1
• InChI: InChI=1S/C24H29N3O2/c28-21(14-17-7-8-17)27-22-19-5-1-2-6-20(19)24(9-12-25-13-10-24)23(22)29-16-18-4-3-11-26-15-18/h1-6,11,15,17,22-23,25H,7-10,12-14,16H2,(H,27,28)/t22-,23+/m1/s1
• InChIKey: UHILCSLBRHAFSC-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1707684
• LogD (pH = 7.4): -0.4113794
• Log P: 2.1085358
• 摩尔折射率: 112.1986 cm^3
• 极化性: 44.195793 Å^3
• 极化表面积: 63.25 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: 2.97
• LOG S: -3.29
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6