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

• ChemBase编号: 597210
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)CN1CCCC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CN2CCCC2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H29N3O2/c1-25-19-18(22-17(24)14-23-12-4-5-13-23)15-6-2-3-7-16(15)20(19)8-10-21-11-9-20/h2-3,6-7,18-19,21H,4-5,8-14H2,1H3,(H,22,24)/t18-,19+/m1/s1
• InChIKey: MPNJKXFSCRTHQD-MOPGFXCFSA-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]-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.24465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2978497
• LogD (pH = 7.4): -1.9530249
• Log P: 0.93063337
• 摩尔折射率: 98.7386 cm^3
• 极化性: 38.870693 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.28
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4